Information card for entry 7132907

Structure parameters

• Formula: C19 H12 N2
• Calculated formula: C19 H12 N2
• SMILES: c12c3c(cc4ncc5c(ccc(c5n24)c1)C=C)cccc3
• Title of publication: Synthesis of two nitrogen-containing polyaromatic compounds through gold catalysis/DBU-promoted cyclizations.
• Authors of publication: Sadaphal, Vikas Ashokrao; Wu, Tien-Lin; Liu, Rai-Shung
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 32
• Pages of publication: 4294 - 4297
• a: 17.6032 ± 0.0006 Å
• b: 3.8528 ± 0.0001 Å
• c: 18.9019 ± 0.0006 Å
• α: 90°
• β: 99.58 ± 0.003°
• γ: 90°
• Cell volume: 1264.08 ± 0.07 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No